@MOLECULE S-(2,2-dimethylbutyl) 2,2-dimethylbutanethioate 38 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C 5.2020 -0.5171 0.0112 C.3 1 UNL1111 -0.4335 2 C 3.7432 -0.9657 0.0134 C.3 1 UNL1111 -0.2628 3 C 2.7236 0.2002 -0.0058 C.3 1 UNL1111 0.0207 4 C 2.8795 1.0762 1.2396 C.3 1 UNL1111 -0.4542 5 C 2.8758 1.0295 -1.2835 C.3 1 UNL1111 -0.4543 6 C 1.3370 -0.4391 0.0040 C.2 1 UNL1111 0.4127 7 O 1.1533 -1.6238 0.0046 O.2 1 UNL1111 -0.4493 8 S -0.0977 0.6767 0.0138 S.3 1 UNL1111 -0.1281 9 C -1.4659 -0.5510 0.0239 C.3 1 UNL1111 -0.3270 10 C -2.8633 0.1039 -0.0028 C.3 1 UNL1111 0.1190 11 C -3.0733 0.9842 1.2353 C.3 1 UNL1111 -0.4655 12 C -3.0454 0.9353 -1.2786 C.3 1 UNL1111 -0.4655 13 C -3.8720 -1.0805 0.0084 C.3 1 UNL1111 -0.2790 14 C -5.3401 -0.6582 0.0031 C.3 1 UNL1111 -0.4314 15 H 5.4462 0.0849 0.8933 H 1 UNL1111 0.1421 16 H 5.8736 -1.3847 0.0156 H 1 UNL1111 0.1433 17 H 5.4462 0.0763 -0.8763 H 1 UNL1111 0.1421 18 H 3.5558 -1.6255 -0.8587 H 1 UNL1111 0.1510 19 H 3.5512 -1.6012 0.9023 H 1 UNL1111 0.1506 20 H 3.8994 1.4743 1.3118 H 1 UNL1111 0.1555 21 H 2.2092 1.9443 1.2315 H 1 UNL1111 0.1593 22 H 2.6855 0.5125 2.1602 H 1 UNL1111 0.1531 23 H 2.6912 0.4290 -2.1822 H 1 UNL1111 0.1531 24 H 2.1966 1.8902 -1.3118 H 1 UNL1111 0.1592 25 H 3.8924 1.4344 -1.3670 H 1 UNL1111 0.1556 26 H -1.3384 -1.2229 -0.8467 H 1 UNL1111 0.1679 27 H -1.3546 -1.1878 0.9221 H 1 UNL1111 0.1669 28 H -2.3997 1.8479 1.2512 H 1 UNL1111 0.1533 29 H -4.0922 1.3859 1.2670 H 1 UNL1111 0.1471 30 H -2.9118 0.4223 2.1613 H 1 UNL1111 0.1472 31 H -2.8489 0.3417 -2.1779 H 1 UNL1111 0.1473 32 H -4.0678 1.3228 -1.3560 H 1 UNL1111 0.1469 33 H -2.3806 1.8058 -1.3062 H 1 UNL1111 0.1534 34 H -3.6782 -1.7273 -0.8695 H 1 UNL1111 0.1381 35 H -3.6801 -1.7100 0.8991 H 1 UNL1111 0.1380 36 H -5.9965 -1.5369 0.0059 H 1 UNL1111 0.1409 37 H -5.5948 -0.0591 0.8840 H 1 UNL1111 0.1431 38 H -5.5909 -0.0676 -0.8849 H 1 UNL1111 0.1431 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 3 5 1 5 3 6 1 6 6 7 2 7 6 8 1 8 8 9 1 9 9 10 1 10 10 11 1 11 10 12 1 12 10 13 1 13 13 14 1 14 1 15 1 15 1 16 1 16 1 17 1 17 2 18 1 18 2 19 1 19 4 20 1 20 4 21 1 21 4 22 1 22 5 23 1 23 5 24 1 24 5 25 1 25 9 26 1 26 9 27 1 27 11 28 1 28 11 29 1 29 11 30 1 30 12 31 1 31 12 32 1 32 12 33 1 33 13 34 1 34 13 35 1 35 14 36 1 36 14 37 1 37 14 38 1